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MgPH6CI3

Alexandria ALEX

Alex-ID: agm007377882 · 空间群: P1 (#1)

基础信息

化学式
MgPH6CI3
Alex-ID
agm007377882
元素数
5
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
270.79
ų
晶胞参数 a
4.6424
Å
晶胞参数 b
7.6544
Å
晶胞参数 c
8.0130
Å
α 角
72.39
°
β 角
88.98
°
γ 角
86.17
°

组成

元素组成(原子分数)
组成信息
化学式
MgPH6CI3
Mg
1.00 · 8.3%
P
1.00 · 8.3%
H
6.00 · 50.0%
C
1.00 · 8.3%
I
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0166
eV/atom
形成能
-0.4493
eV/atom
校正后总能量
-45.7092
eV
原始总能量
-45.7092
eV

电子结构

间接带隙
3.2537
eV
直接带隙
3.2794
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3E6_48_spg1

分解产物

PI2 PH4I MgI2 P H4C

计算时间

2024-04-07 07:50:22

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007377882).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007377882
data_agm007377882
_cell_length_a     4.64237
_cell_length_b     7.65439
_cell_length_c     8.01301
_cell_angle_alpha  72.39002
_cell_angle_beta   88.98415
_cell_angle_gamma  86.17369
_cell_volume       270.78879
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.48905 0.38825 0.38878 1.00000
  P1 P 0.91646 0.99886 0.90609 1.00000
  H1 H 0.93390 0.00163 0.20467 1.00000
  H2 H 0.19896 0.13944 0.07212 1.00000
  H3 H 0.25236 0.89120 0.14412 1.00000
  H4 H 0.76710 0.83543 0.94144 1.00000
  H5 H 0.11293 0.00777 0.76564 1.00000
  H6 H 0.71508 0.15059 0.85136 1.00000
  C1 C 0.09412 0.00893 0.10033 1.00000
  I1 I 0.52468 0.01638 0.52035 1.00000
  I2 I 0.97140 0.51140 0.52314 1.00000
  I3 I 0.46394 0.52013 0.03368 1.00000
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